NP-MRD: Showing NP-Card for 4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0210350)

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Record Information

Version

2.0

Created at

2022-09-05 08:07:10 UTC

Updated at

2022-09-05 08:07:10 UTC

NP-MRD ID

NP0210350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

Description

4,16,18-Tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate belongs to the class of organic compounds known as aristolane sesquiterpenoids. These are sesquiterpenoids with a structure based on the aristolane skeleton. Aristolanes arise from the C6,C11 cyclization of the bicyclic eremophilane skeleton. 4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate is found in Aconitum ferox. 4,16,18-Tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512212D          

 45 51  0  0  0  0            999 V2000
    3.4920    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 43  1  0  0  0  0
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 13 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241512212D          

 45 51  0  0  0  0            999 V2000
    3.4920    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2229   -0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1322    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7877   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -4.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -3.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -2.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418   -1.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815   -3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4014   -4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842   -4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
  3 32  1  0  0  0  0
 20 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 20 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0210350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2CC34C5C1C1(C2C(C)(CC(OC(=O)C2=CC=CC=C2)C1OC(C)=O)C=O)C3C(OC(C)=O)C(C5=O)C(=C)C4OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3

> <INCHI_KEY>
COSBAEJVJIUFND-UHFFFAOYSA-N

> <FORMULA>
C34H37NO10

> <MOLECULAR_WEIGHT>
619.667

> <EXACT_MASS>
619.241746395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.29645428197858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.4895113400000004

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55827376728519

> <JCHEM_PKA_STRONGEST_BASIC>
9.087425088122368

> <JCHEM_POLAR_SURFACE_AREA>
142.57999999999998

> <JCHEM_REFRACTIVITY>
154.64979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.518   2.645   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.142   1.237   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.221   0.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.475   0.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.016  -1.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.258  -1.217   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.644   0.195   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.113   0.369   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.499   1.782   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.197  -0.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.337  -2.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.807  -2.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.533  -3.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.033  -4.016   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.518  -5.478   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.494  -6.629   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.979  -8.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.986  -6.318   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.955  -2.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.228  -1.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.279  -2.992   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.512  -4.328   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.285  -5.660   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.825  -5.656   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.519  -6.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.835  -3.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.729  -1.962   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.022  -0.573   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.716   0.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.476  -0.066   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.764   1.447   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.412  -0.677   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.433  -4.684   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.960  -4.877   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.891  -3.650   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.558  -6.296   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.085  -6.489   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.683  -7.908   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.752  -9.135   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.224  -8.943   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.627  -7.523   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.105  -0.523   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.303  -0.357   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.010  -2.124   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.505  -2.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19   43                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   44                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14    5   20                                                  
CONECT   20   19   21   32   42                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   28    3   20                                                  
CONECT   33   26   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   20    2   43                                                  
CONECT   43   42    5   44                                                  
CONECT   44   43   13   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
4,16,18-Tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1,.0,.0,.0,]octadecan-5-yl benzoic acid	Generator

Chemical Formula

C₃₄H₃₇NO₁₀

Average Mass

619.6670 Da

Monoisotopic Mass

619.24175 Da

IUPAC Name

4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

Traditional Name

4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

CAS Registry Number

Not Available

SMILES

CN1C2CC34C5C1C1(C2C(C)(CC(OC(=O)C2=CC=CC=C2)C1OC(C)=O)C=O)C3C(OC(C)=O)C(C5=O)C(=C)C4OC(C)=O

InChI Identifier

InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3

InChI Key

COSBAEJVJIUFND-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum ferox	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aristolane sesquiterpenoids. These are sesquiterpenoids with a structure based on the aristolane skeleton. Aristolanes arise from the C6,C11 cyclization of the bicyclic eremophilane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Aristolane sesquiterpenoids

Alternative Parents

Substituents

Aristolane sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.73	ALOGPS
logP	1.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	142.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.65 m³·mol⁻¹	ChemAxon
Polarizability	62.3 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0210350)

MOL for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D MOL for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D SDF for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D-SDF for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

PDB for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D PDB for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

SMILES for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

INCHI for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

Structure for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D Structure for NP0210350 (4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)